(5S)-2-methyl-5-(4-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

C14H12N4O4 — CID 135577758

IUPAC(5S)-2-methyl-5-(4-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCc1nc2c(c(=O)[nH]1)[C@H](c1ccc([N+](=O)[O-])cc1)CC(=O)N2
InChIInChI=1S/C14H12N4O4/c1-7-15-13-12(14(20)16-7)10(6-11(19)17-13)8-2-4-9(5-3-8)18(21)22/h2-5,10H,6H2,1H3,(H2,15,16,17,19,20)/t10-/m0/s1
InChIKeyCAGIWBNTCYYBRJ-JTQLQIEISA-N
MW300.27 g/mol
LogP1.46
Rot. Bonds2

About (5S)-2-methyl-5-(4-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

(5S)-2-methyl-5-(4-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135577758) has the molecular formula C14H12N4O4 and a molecular weight of 300.27 g/mol. Its IUPAC name is (5S)-2-methyl-5-(4-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name(5S)-2-methyl-5-(4-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135577758
Molecular FormulaC14H12N4O4
Molecular Weight300.27 g/mol
Exact Mass300.09
IUPAC Name(5S)-2-methyl-5-(4-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCc1nc2c(c(=O)[nH]1)[C@H](c1ccc([N+](=O)[O-])cc1)CC(=O)N2
InChIInChI=1S/C14H12N4O4/c1-7-15-13-12(14(20)16-7)10(6-11(19)17-13)8-2-4-9(5-3-8)18(21)22/h2-5,10H,6H2,1H3,(H2,15,16,17,19,20)/t10-/m0/s1
InChIKeyCAGIWBNTCYYBRJ-JTQLQIEISA-N
XLogP1.46
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621063
(5R)-2-methyl-5-[4-[(4-methylphenyl)methoxy]phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135577728
(5S)-5-(3-methoxyphenyl)-2-methyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135577791
5-(2,3-difluorophenyl)-2-methyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135652575
5-(2,5-difluorophenyl)-2-methyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135651886
(5S)-5-(3-methoxy-4-prop-2-enoxyphenyl)-2-methyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135577637
(5R)-2-amino-5-(4-chlorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135622784
1-(4-chlorophenyl)-3-methyl-4-(4-nitrophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135406421
(5S)-5-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-methyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135577649
4-(4-nitrophenyl)piperidine-2,6-dione
CID 53426303
5-(4-methylphenyl)-2-prop-2-ynylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621040
3-methyl-1-(4-nitrophenyl)-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135493499

Frequently Asked Questions

What is the IUPAC name of (5S)-2-methyl-5-(4-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of (5S)-2-methyl-5-(4-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135577758) is (5S)-2-methyl-5-(4-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for (5S)-2-methyl-5-(4-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for (5S)-2-methyl-5-(4-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is Cc1nc2c(c(=O)[nH]1)[C@H](c1ccc([N+](=O)[O-])cc1)CC(=O)N2.
What is the InChIKey of (5S)-2-methyl-5-(4-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is CAGIWBNTCYYBRJ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H12N4O4/c1-7-15-13-12(14(20)16-7)10(6-11(19)17-13)8-2-4-9(5-3-8)18(21)22/h2-5,10H,6H2,1H3,(H2,15,16,17,19,20)/t10-/m0/s1.
What are the key properties of (5S)-2-methyl-5-(4-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
(5S)-2-methyl-5-(4-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 300.27 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-methyl-5-(4-nitrophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135577758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).